1-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 748900
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c([nH]nc1CCN1C(=O)CCC(C1)(c1ccccc1)C)N
• Canonical SMILES: O=C1CCC(CN1CCc1n[nH]c(n1)N)(C)c1ccccc1
• InChI: InChI=1S/C16H21N5O/c1-16(12-5-3-2-4-6-12)9-7-14(22)21(11-16)10-8-13-18-15(17)20-19-13/h2-6H,7-11H2,1H3,(H3,17,18,19,20)
• InChIKey: IHTQIKWNFQARED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[2-(5-amino-1H-1,2,4-triazol-3-yl)ethyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.450556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9933571
• LogD (pH = 7.4): 1.9880381
• Log P: 2.0243862
• 摩尔折射率: 86.5782 cm^3
• 极化性: 32.196007 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.27
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4